相关论文: Model study of adsorbed metallic quantum dots: Na …
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
The interlayer spacings near the surface of a crystal are different from that of the bulk. As a result, the value of the ionic density in the normal direction and near to the surface shows some oscillations around the bulk value. To…
The self-assembled monolayers of alkane thiolates on Ag (111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems such as nanoparticles of 10 nm. Stable (sqrt(7) X…
We report on a atomistic theory of electronic structure and optical properties of a single InAs quantum dot grown on InP patterned substrate. The spatial positioning of individual dots using InP nano-templates results in a quantum dot…
Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
In this paper, the thermal and structural properties of Cu-Au (Copper-Gold) Janus nanoparticles with a diameter of 5 nm are investigated by using molecular dynamics (MD) simulations within the interactions defined by the many-body embedded…
We study the electronic properties of charged fullerenes and onion-like structures in the framework of a simple physical model and show the existence of a system of discrete short-lifetime quantum levels for electrons in the model well…
The model systems for self-organized quantum dots formed from elemental and compound semiconductors, namely Ge grown on Si(001) and InAs on GaAs(001), are comparatively studied by scanning tunneling microscopy. It is shown that in both…
We use first principles density functional theory to calculate the electronic structure of the phenylthiolate (S-C$_6$H$_5$) self-assembled monolayer (SAM) on Cu(111) and Au(111) substrates. We find significant lateral dispersion of the SAM…
An extended elastic eigenvector approach for adatom interactions is applied to model Nitrogen c(2x2) Atom islands on Cu(001). Oscillating interactions between adatom monomers or dimers are considered. Attractive pair interactions of adatoms…
Motivated by the recent experimental evidence of commensurate surface CDW in Pb/Ge(111) and Sn/Ge(111) $\sqrt{3}$-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of…
Transport measurements are powerful tools to probe electronic properties of solid-state materials. To access properties of local electronic states in nanostructures, such as local density of states, electronic distribution and so on,…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
Quantum phase is not a direct observable and is usually determined by interferometric methods. We present a method to map complete electron wave functions, including internal quantum phase information, from measured single-state probability…
Clusters containing a single magnetic impurity were investigated by scanning tunneling microscopy, spectroscopy, and ab initio electronic structure calculations. The Kondo temperature of a Co atom embedded in Cu clusters on Cu(111) exhibits…
We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption…